GENERAL INFO

Title: bialaphos_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/357831
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H22N3O6P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1389.91947461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7106 6.8132 -0.3943 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0798 -117.0218 -152.3248 8.4180 6.7965 6.7683

JOB |

Energies

Energy Value Units
SCF Done: -1389.91947461 Eh
Zero-point correction 0.354034 Eh
Thermal correction to Energy 0.377345 Eh
Thermal correction to Enthalpy 0.378289 Eh
Thermal correction to Gibbs Free Energy 0.302307 Eh
Sum of electronic and zero-point Energies -1389.565440 Eh
Sum of electronic and thermal Energies -1389.542130 Eh
Sum of electronic and thermal Enthalpies -1389.541186 Eh
Sum of electronic and thermal Free Energies -1389.617168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7106 6.8132 -0.3942 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0798 -117.0218 -152.3248 8.4180 6.7965 6.7683

JOB |

Energies

Energy Value Units
SCF Done: -1389.91947461 Eh

Energy Value Units
HF -1389.9194746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7106 6.8132 -0.3943 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0798 -117.0218 -152.3248 8.4180 6.7965 6.7684

JOB |

Energies

Energy Value Units
SCF Done: -1389.91947461 Eh

Energy Value Units
HF -1389.9194746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7106 6.8132 -0.3943 7.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0798 -117.0218 -152.3248 8.4180 6.7965 6.7684

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1390.01409335 Eh

Energy Value Units
HF -1390.0140933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7759 6.6113 -0.3781 6.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3037 -116.9393 -150.8505 7.9118 6.9143 6.7462

Report data Creative Commons License
This HTML file Creative Commons License